2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile

• ChemBase ID: 101022
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: [N+](=O)(c1cnc(Oc2ccc(cc2)CC#N)cc1)[O-]
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9N3O3/c14-8-7-10-1-4-12(5-2-10)19-13-6-3-11(9-15-13)16(17)18/h1-6,9H,7H2
• InChIKey: ZGSWJTXAOTYDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(5-nitropyridin-2-yl)oxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(5-nitro-2-pyridyl)oxy]phenyl}acetonitrile

Database IDs

• CAS Number: 219928-36-6
• MDL Number: MFCD00067780
• PubChem SID: 162087127
• PubChem CID: 2800239

CALCULATED PROPERTIES

• Acid pKa: 14.083237
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4859993
• LogD (pH = 7.4): 2.4859993
• Log P: 2.4859993
• Molar Refractivity: 68.067 cm^3
• Polarizability: 25.180176 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%